4-(1-phenylhexyl)isoindole-1,3-dione

C20H21NO2 — CID 67700217

IUPAC4-(1-phenylhexyl)isoindole-1,3-dione
SMILESCCCCCC(c1ccccc1)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C20H21NO2/c1-2-3-5-11-15(14-9-6-4-7-10-14)16-12-8-13-17-18(16)20(23)21-19(17)22/h4,6-10,12-13,15H,2-3,5,11H2,1H3,(H,21,22,23)
InChIKeyHCPAGTSIJWYEFT-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.28
Rot. Bonds6

About 4-(1-phenylhexyl)isoindole-1,3-dione

4-(1-phenylhexyl)isoindole-1,3-dione (PubChem CID 67700217) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(1-phenylhexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1-phenylhexyl)isoindole-1,3-dione
PubChem CID67700217
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-(1-phenylhexyl)isoindole-1,3-dione
SMILESCCCCCC(c1ccccc1)c1cccc2c1C(=O)NC2=O
InChIInChI=1S/C20H21NO2/c1-2-3-5-11-15(14-9-6-4-7-10-14)16-12-8-13-17-18(16)20(23)21-19(17)22/h4,6-10,12-13,15H,2-3,5,11H2,1H3,(H,21,22,23)
InChIKeyHCPAGTSIJWYEFT-UHFFFAOYSA-N
XLogP4.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(1-phenylhexyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylhexyl)isoindole-1,3-dione?
The IUPAC name of 4-(1-phenylhexyl)isoindole-1,3-dione (CID 67700217) is 4-(1-phenylhexyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(1-phenylhexyl)isoindole-1,3-dione?
The canonical SMILES for 4-(1-phenylhexyl)isoindole-1,3-dione is CCCCCC(c1ccccc1)c1cccc2c1C(=O)NC2=O.
What is the InChIKey of 4-(1-phenylhexyl)isoindole-1,3-dione?
The InChIKey is HCPAGTSIJWYEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-3-5-11-15(14-9-6-4-7-10-14)16-12-8-13-17-18(16)20(23)21-19(17)22/h4,6-10,12-13,15H,2-3,5,11H2,1H3,(H,21,22,23).
What are the key properties of 4-(1-phenylhexyl)isoindole-1,3-dione?
4-(1-phenylhexyl)isoindole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylhexyl)isoindole-1,3-dione is sourced from PubChem (CID 67700217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).